GENERAL INFO

Title: 000040197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -806.334845192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1767 0.8450 -1.3018 2.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0164 -104.4286 -126.2248 1.6236 -0.7125 0.7651

JOB |

Energies

Energy Value Units
SCF Done: -806.334841806 Eh
Zero-point correction 0.335051 Eh
Thermal correction to Energy 0.353219 Eh
Thermal correction to Enthalpy 0.354163 Eh
Thermal correction to Gibbs Free Energy 0.288547 Eh
Sum of electronic and zero-point Energies -805.999791 Eh
Sum of electronic and thermal Energies -805.981623 Eh
Sum of electronic and thermal Enthalpies -805.980678 Eh
Sum of electronic and thermal Free Energies -806.046294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2453 -0.4669 1.3738 2.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2578 -103.9835 -126.1899 -0.6348 0.5524 -1.0923

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